MMsINC Database Search


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MMsINC code: MMs00676415

Type: Neutral
Formula: C₁₅H₁₁BrF₃NO

SMILES:

Brc1cc(C)c(NC(=O)c2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C15H11BrF3NO/c1-9-7-12(16)5-6-13(9)20-14(21)10-3-2-4-11(8-10)15(17,18)19/h2-8H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3689 kcal/mol

Physical Properties
Molecular Weight: 358.157 g/mol	logS: -5.66228	SlogP: 5.34012	Reactive groups: 0

Topological Properties
Globularity: 0.0216271	Sterimol/B1: 2.22985	Sterimol/B2: 2.69709	Sterimol/B3: 3.04829
Sterimol/B4: 6.67026	Sterimol/L: 16.4621

Surface and Volume Properties
Accessible surface: 520.521	Positive charged surface: 181.566	Negative charged surface: 338.955	Volume: 269.75
Hydrophobic surface: 387.07	Hydrophilic surface: 133.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.